1-(2,5-dibromo-4-methylphenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide

C12H15Br2N3O3S — CID 81318632

IUPAC1-(2,5-dibromo-4-methylphenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide
SMILESCc1cc(Br)c(S(=O)(=O)N2CCCC2/C(N)=N/O)cc1Br
InChIInChI=1S/C12H15Br2N3O3S/c1-7-5-9(14)11(6-8(7)13)21(19,20)17-4-2-3-10(17)12(15)16-18/h5-6,10,18H,2-4H2,1H3,(H2,15,16)
InChIKeyPWUQLCUZHWFSDZ-UHFFFAOYSA-N
MW441.15 g/mol
LogP2.42
Rot. Bonds3

About 1-(2,5-dibromo-4-methylphenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide

1-(2,5-dibromo-4-methylphenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide (PubChem CID 81318632) has the molecular formula C12H15Br2N3O3S and a molecular weight of 441.15 g/mol. Its IUPAC name is 1-(2,5-dibromo-4-methylphenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide.

Molecular Properties

Compound Name1-(2,5-dibromo-4-methylphenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide
PubChem CID81318632
Molecular FormulaC12H15Br2N3O3S
Molecular Weight441.15 g/mol
Exact Mass438.92
IUPAC Name1-(2,5-dibromo-4-methylphenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide
SMILESCc1cc(Br)c(S(=O)(=O)N2CCCC2/C(N)=N/O)cc1Br
InChIInChI=1S/C12H15Br2N3O3S/c1-7-5-9(14)11(6-8(7)13)21(19,20)17-4-2-3-10(17)12(15)16-18/h5-6,10,18H,2-4H2,1H3,(H2,15,16)
InChIKeyPWUQLCUZHWFSDZ-UHFFFAOYSA-N
XLogP2.42
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.15
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(2,5-dibromo-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 81326897
1-(2-bromophenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide
CID 77036015
2-(bromomethyl)-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine
CID 81327929
1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 81320361
4-(2,5-dibromo-4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 80711927
(2S)-1-(4-fluorophenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide
CID 90935377
4-chloro-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine
CID 81326731
1-[1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 81320268
4-(2,5-dibromo-4-methylphenyl)sulfonyl-2-methyl-1,4-oxazepane
CID 80708119
2-[1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidin-4-yl]ethanamine
CID 81319938
(2R,4S)-1-(4-bromo-2,5-dimethylphenyl)sulfonyl-2-methylpiperidin-4-amine
CID 125420055
1-(5-bromo-2-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 60660626

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromo-4-methylphenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide?
The IUPAC name of 1-(2,5-dibromo-4-methylphenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide (CID 81318632) is 1-(2,5-dibromo-4-methylphenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide.
What is the SMILES notation for 1-(2,5-dibromo-4-methylphenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide?
The canonical SMILES for 1-(2,5-dibromo-4-methylphenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide is Cc1cc(Br)c(S(=O)(=O)N2CCCC2/C(N)=N/O)cc1Br.
What is the InChIKey of 1-(2,5-dibromo-4-methylphenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide?
The InChIKey is PWUQLCUZHWFSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2N3O3S/c1-7-5-9(14)11(6-8(7)13)21(19,20)17-4-2-3-10(17)12(15)16-18/h5-6,10,18H,2-4H2,1H3,(H2,15,16).
What are the key properties of 1-(2,5-dibromo-4-methylphenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide?
1-(2,5-dibromo-4-methylphenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide has a molecular weight of 441.15 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromo-4-methylphenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide is sourced from PubChem (CID 81318632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).